2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 208973
• Molecular Formular: C31H32N2O7
• Molecular Mass: 544.59498
• Monoisotopic Mass: 544.22095137
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C31H32N2O7/c1-15-19(30(38)40-28-16(2)27-22(12-20(15)28)23(14-39-27)31(3,4)5)7-9-26(35)33-25(29(36)37)10-17-13-32-24-8-6-18(34)11-21(17)24/h6,8,11-14,25,32,34H,7,9-10H2,1-5H3,(H,33,35)(H,36,37)
• InChIKey: WOKWXFQIZJHFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164264883
• PubChem CID: 4834987

CALCULATED PROPERTIES

• Acid pKa: 3.5006802
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.1887279
• LogD (pH = 7.4): 1.8016183
• Log P: 5.1798053
• Molar Refractivity: 148.5871 cm^3
• Polarizability: 59.13139 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds